2-(azepan-1-yl)-5-nitrobenzonitrile

• ChemBase ID: 33999
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: [N+](=O)(c1cc(c(N2CCCCCC2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCCCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C13H15N3O2/c14-10-11-9-12(16(17)18)5-6-13(11)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2
• InChIKey: YHAHHLXDJPCKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(azepan-1-yl)-5-nitrobenzonitrile
• Synonyms: 2-Azepan-1-yl-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD07706807
• PubChem SID: 160997306
• PubChem CID: 5138353

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1723049
• LogD (pH = 7.4): 3.1723049
• Log P: 3.1723049
• Molar Refractivity: 70.2759 cm^3
• Polarizability: 25.490143 Å^3
• Polar Surface Area: 72.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false